2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine

C13H16FN3O — CID 89416517

IUPAC2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine
SMILESC=C(C)/C=C\C(=C/C)COc1ncc(F)c(N)n1
InChIInChI=1S/C13H16FN3O/c1-4-10(6-5-9(2)3)8-18-13-16-7-11(14)12(15)17-13/h4-7H,2,8H2,1,3H3,(H2,15,16,17)/b6-5-,10-4-
InChIKeyDZJHKNXFPPVDJT-ZQWSEWHOSA-N
MW249.29 g/mol
LogP2.66
Rot. Bonds5

About 2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine

2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine (PubChem CID 89416517) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine
PubChem CID89416517
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine
SMILESC=C(C)/C=C\C(=C/C)COc1ncc(F)c(N)n1
InChIInChI=1S/C13H16FN3O/c1-4-10(6-5-9(2)3)8-18-13-16-7-11(14)12(15)17-13/h4-7H,2,8H2,1,3H3,(H2,15,16,17)/b6-5-,10-4-
InChIKeyDZJHKNXFPPVDJT-ZQWSEWHOSA-N
XLogP2.66
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-But-3-enoxy-5-fluoropyrimidin-4-amine
CID 57818677
5-Fluoro-2-(2-methylprop-2-enoxy)pyrimidin-4-amine
CID 57818817
5-Fluoro-2-prop-2-enoxypyrimidin-4-amine
CID 57819189
2-But-3-en-2-yloxy-5-fluoropyrimidin-4-amine
CID 57819335
N-ethoxy-5-fluoro-2-prop-2-enoxypyrimidin-4-amine
CID 59160683
2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine
CID 70990460
5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]-N,N-dimethylpyrimidin-4-amine
CID 70990490
5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine
CID 71273034
5-Fluoro-2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methoxy]pyrimidin-4-amine
CID 71273037
5-fluoro-2-[[(3R)-5-methoxy-3-methylcyclohexa-1,5-dien-1-yl]methoxy]-4-(sulfamoylamino)pyrimidine
CID 71276288
2-[[3-(2-ethoxyethoxy)cyclohexa-2,4-dien-1-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine
CID 71278240
2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine
CID 87138194

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine (CID 89416517) is 2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine is C=C(C)/C=C\C(=C/C)COc1ncc(F)c(N)n1.
What is the InChIKey of 2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine?
The InChIKey is DZJHKNXFPPVDJT-ZQWSEWHOSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-4-10(6-5-9(2)3)8-18-13-16-7-11(14)12(15)17-13/h4-7H,2,8H2,1,3H3,(H2,15,16,17)/b6-5-,10-4-.
What are the key properties of 2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine?
2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine has a molecular weight of 249.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoxy]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 89416517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).